3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole

C11H10BrN3O2 — CID 172847975

IUPAC3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
SMILESCc1cc(Br)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN3O2/c1-8-5-11(12)13-14(8)7-9-3-2-4-10(6-9)15(16)17/h2-6H,7H2,1H3
InChIKeyXRMIPQVXDWHJFY-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.91
Rot. Bonds3

About 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole

3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole (PubChem CID 172847975) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
PubChem CID172847975
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
SMILESCc1cc(Br)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN3O2/c1-8-5-11(12)13-14(8)7-9-3-2-4-10(6-9)15(16)17/h2-6H,7H2,1H3
InChIKeyXRMIPQVXDWHJFY-UHFFFAOYSA-N
XLogP2.91
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-[(3-nitrophenyl)methyl]indazol-5-ol
CID 110169633
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3,4-dimethyl-1-[(3-nitrophenyl)methyl]pyrano[3,2-d]pyrazol-6-one
CID 10424814
6-(4-bromophenyl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
CID 7663565
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
N-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1-phenylmethanimine
CID 134328785
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
CID 133293583

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole (CID 172847975) is 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole is Cc1cc(Br)nn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The InChIKey is XRMIPQVXDWHJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-8-5-11(12)13-14(8)7-9-3-2-4-10(6-9)15(16)17/h2-6H,7H2,1H3.
What are the key properties of 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole has a molecular weight of 296.12 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 172847975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).